Kinetic Models of Oxygen Thermochemistry Based on Quasi-Classical Trajectory Analysis

Andrienko, Daniil A.; Boyd, Iain D.

doi:10.2514/1.t4968

Cited by 21 publications

(8 citation statements)

References 77 publications

(155 reference statements)

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“…In many cases, such as the O2(13) + N2(0) → O2(12) + N2(1) VV process, the O2(22) + N2(0) → O2(21) + N2(1) VV process, and the O2(0) + N2(1) → O2(0) + N2(0) VT process, order of magnitude agreement is observed even at lower temperatures around 1000 K. Regarding the O2(0) + N2(1) → O2(0) + N2(0) VT process shown in Fig. 3 (b), considerable discrepancy appears between the SC and QCT results at lower temperatures of around 2000 K. This could be attributed to the failure of the QCT method at lower temperatures due to the pronounced quantum effects [42]. The SC method, like the QCT method, makes use of PES to perform collision simulations, with the difference being the collisions are treated semi-classically in the SC method which involves additional time-dependent Schrödinger equations.…”

Section: Validation Of the Forced Harmonic Oscillator Modelmentioning

confidence: 80%

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On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

Hao

Wen

2022

AIAA Journal

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A comprehensive state-to-state (StS) model for air was formed -including vibrationvibration-translation (VVT) reactions. The generated VVT reaction rates were compared to available first principles calculations and reasonable agreement was obtained. The influence of multi-quantum transitions revealed that the possible reduction on the number of VVT transitions depends on the application. The influence of VV transitions revealed that the vibrational excitation becomes too fast if VVT transitions are reduced to VT transitions, invalidating this approximation. Comparisons were made with existing NO emission measurements in the UV and mid-IR spectrum. At velocities of 3 -4 km/s, some of the current O2 dissociation rates may be inaccurate. At a higher velocity of 6.81 km/s, the NO mole fraction predicted by the StS model is around an order of magnitude greater than that predicted by

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Section: Validation Of the Forced Harmonic Oscillator Modelmentioning

confidence: 80%

“…quasi-classical trajectory (QCT) first principles calculations from Ref. [41,42], and experiment of Ref. [43].…”

Section: Validation Of the Forced Harmonic Oscillator Modelmentioning

confidence: 99%

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

Hao

Wen

2022

AIAA Journal

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“…Park has also proposed new coefficients for the Millikan–White relation for this collision pair (to be more precise, Park has suggested new coefficients for the Millikan–White relaxation for N 2 –O collisions and proposed using the assumption that τ O 2 , N VT = τ N 2 , O VT ); while Thivet has suggested using the assumption that τ O 2 , N VT = τ O 2 , O VT . It should be noted that recent QCT simulations and available experimental data show that Park’s assumption of τ O 2 , N VT = τ N 2 , O VT is not valid, the relaxation times of oxygen in collisions with atomic nitrogen being lower than relaxation times of nitrogen in collisions with atomic oxygen; while Thivet’s assumption leads to an underestimation of τ O 2 , N VT . The kinetic theory-based model provides a reasonable agreement with the QCT data of Boyd at temperatures lower than 4500 K but leads to a strong increase in the relaxation at higher temperatures.…”

Section: Resultsmentioning

confidence: 98%

Calculation of Vibrational Relaxation Times Using a Kinetic Theory Approach

Oblapenko

2018

J. Phys. Chem. A

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In the present work, a method for computation of vibrational relaxation times based on a kinetic theory definition is utilized to calculate vibrational relaxation times of molecules present in air (N 2 , O 2 , and NO) in collisions with air species particles. An overview of available experiment VT relaxation time measurements, as well as quasi-classical trajectory (QCT) calculation results, and various empirical models, is given. Different inelastic cross-section models are used for the computation of the relaxation times, and their parameters are adjusted to fit the available experimental data and QCT results. It is shown that the proposed method of calculation can give a quantitative and qualitative agreement with the available data in a wide range of temperatures; the obtained interaction parameters may be used not only for vibrational relaxation time calculation within a multitemperature framework but also for development of statespecific models for use in CFD and DSMC codes.

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“…The vibrationally resolved rates in collisions of O 2 with Ar and O have been generated previously. 43 The removal and monoquantum deactivation RCs for these species are shown in Fig. 7(a) and 7(b) at temperatures of 8000, 10000 and 15000 K. The present kinetic data for O 2 in collisions with an N 2 molecule is shown in Fig.…”

Section: Master Equation Simulationmentioning

confidence: 78%

Master equation simulation of O₂-N₂ collisions on an ab-initio potential energy surface

Andrienko

Boyd

2017

47th AIAA Thermophysics Conference

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Simulation of vibrational energy transfer in O2-N2 collisions is conducted using the quasiclassical trajectory method on an accurate potential energy surface. State-resolved rate coefficients are obtained for the O2 and N2 vibrational ladders at temperatures between 8000 and 15,000 K. A system of master equations is constructed using the new dataset in order to simulate nonequilibrium conditions observed in shock flows. The relaxation time derived from a solution of the master equations is in good agreement with the Millikan and White correlation at lower temperatures with an increasing discrepancy toward the translational temperature of 15,000 K. At the same time, the master equation relaxation time is similar to that derived under the assumption of a two-state system. This observation suggests that the multiquantum vibrational energy transfer in O2-N2 may be less efficient compared to that in a chemically reactive molecule-atom system. Nomenclature v, w initial vibrational states of O 2 and N 2 v , w final vibrational states of O 2 and N 2 ∆v = v − v O 2 vibrational quantum jump ∆w = w − w N 2 vibrational quantum jump K rate coefficient of bound-bound transition, cm 3 /s T, T r , T v translational, rotational and vibrational temperatures v, w → v , w transition from O 2 (v) and N 2 (w) to O 2 (v) and N 2 (w) K v→v−1 rate coefficient of O 2 (v) monoquantum deactivation, cm 3 /s pτ 1→0 relaxation time, derived from K 1→0 rate coefficient , atm-s K v,rem removal rate coefficient, K v,rem = v =v K v→v , cm 3 /s

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Kinetic Models of Oxygen Thermochemistry Based on Quasi-Classical Trajectory Analysis

Cited by 21 publications

References 77 publications

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

Calculation of Vibrational Relaxation Times Using a Kinetic Theory Approach

Master equation simulation of O₂-N₂ collisions on an ab-initio potential energy surface

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Kinetic Models of Oxygen Thermochemistry Based on Quasi-Classical Trajectory Analysis

Cited by 21 publications

References 77 publications

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

Calculation of Vibrational Relaxation Times Using a Kinetic Theory Approach

Master equation simulation of O2-N2 collisions on an ab-initio potential energy surface

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Product

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Master equation simulation of O₂-N₂ collisions on an ab-initio potential energy surface